tert-butyl 4-[4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoyl]-2-phenylpiperazine-1-carboxylate;tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(3-phenylpiperidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate

C84H103N9O10 — CID 163509531

IUPACtert-butyl 4-[4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoyl]-2-phenylpiperazine-1-carboxylate;tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(3-phenylpiperidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC(c5ccccc5)C4)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1.CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)C(c5ccccc5)C4)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C44H55N5O6.C40H48N4O4/c1-9-22-47(23-10-2)40(51)35-26-34-21-20-33(27-36(34)45-38(28-35)46-41(52)54-43(3,4)5)30-16-18-32(19-17-30)39(50)48-24-25-49(42(53)55-44(6,7)8)37(29-48)31-14-12-11-13-15-31;1-6-21-43(22-7-2)38(46)34-24-32-20-19-31(25-35(32)41-36(26-34)42-39(47)48-40(3,4)5)29-15-17-30(18-16-29)37(45)44-23-11-14-33(27-44)28-12-9-8-10-13-28/h11-21,26-27,37H,9-10,22-25,28-29H2,1-8H3,(H,45,46,52);8-10,12-13,15-20,24-25,33H,6-7,11,14,21-23,26-27H2,1-5H3,(H,41,42,47)
InChIKeyDBNGWUUULXCDAG-UHFFFAOYSA-N
MW1398.80 g/mol
LogP17.14
Rot. Bonds16

About tert-butyl 4-[4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoyl]-2-phenylpiperazine-1-carboxylate;tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(3-phenylpiperidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate

tert-butyl 4-[4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoyl]-2-phenylpiperazine-1-carboxylate;tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(3-phenylpiperidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate (PubChem CID 163509531) has the molecular formula C84H103N9O10 and a molecular weight of 1398.80 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoyl]-2-phenylpiperazine-1-carboxylate;tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(3-phenylpiperidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoyl]-2-phenylpiperazine-1-carboxylate;tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(3-phenylpiperidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate
PubChem CID163509531
Molecular FormulaC84H103N9O10
Molecular Weight1398.80 g/mol
Exact Mass1397.78
IUPAC Nametert-butyl 4-[4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoyl]-2-phenylpiperazine-1-carboxylate;tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(3-phenylpiperidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC(c5ccccc5)C4)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1.CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)C(c5ccccc5)C4)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C44H55N5O6.C40H48N4O4/c1-9-22-47(23-10-2)40(51)35-26-34-21-20-33(27-36(34)45-38(28-35)46-41(52)54-43(3,4)5)30-16-18-32(19-17-30)39(50)48-24-25-49(42(53)55-44(6,7)8)37(29-48)31-14-12-11-13-15-31;1-6-21-43(22-7-2)38(46)34-24-32-20-19-31(25-35(32)41-36(26-34)42-39(47)48-40(3,4)5)29-15-17-30(18-16-29)37(45)44-23-11-14-33(27-44)28-12-9-8-10-13-28/h11-21,26-27,37H,9-10,22-25,28-29H2,1-8H3,(H,45,46,52);8-10,12-13,15-20,24-25,33H,6-7,11,14,21-23,26-27H2,1-5H3,(H,41,42,47)
InChIKeyDBNGWUUULXCDAG-UHFFFAOYSA-N
XLogP17.14
TPSA212.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001398.80
LogP ≤ 517.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoyl]-2-phenylpiperazine-1-carboxylate;tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(3-phenylpiperidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-[3-fluoropropyl(propyl)carbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate
CID 123898843
2-[1-[2-aminoethyl(benzyl)amino]-3-methylbutan-2-yl]-3-benzyl-7-(trifluoromethyl)quinazolin-4-one;tert-butyl N-[2-[[2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutyl]amino]ethyl]carbamate
CID 157489283
tert-butyl (1E,4E)-4-(dipropylcarbamoyl)-8-(4-(pyrrolidine-1-carbonyl)phenyl)-3H-benzo[b]azepin-2-ylcarbamate
CID 46928350
tert-butyl (1E,4E)-4-(propylcarbamoyl)-8-(4-(pyrrolidine-1-carbonyl)phenyl)-3H-benzo[b]azepin-2-ylcarbamate
CID 86652677
tert-butyl (1E,4E)-8-(4-(dimethylcarbamoyl)phenyl)-4-(dipropylcarbamoyl)-3H-benzo[b]azepin-2-ylcarbamate
CID 86653475
tert-butyl (1E,4E)-4-((2-amino-2-oxoethyl)(propyl)carbamoyl)-8-(4-(pyrrolidine-1-carbonyl)phenyl)-3H-benzo[b]azepin-2-ylcarbamate
CID 86653483
tert-butyl N-[4-(dipropylcarbamoyl)-8-[6-(4-methylphenyl)-2-azaspiro[3.3]heptane-2-carbonyl]-3H-1-benzazepin-2-yl]carbamate
CID 132176559
tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(4-methylphenyl)piperidine-1-carbonyl]-3H-1-benzazepin-2-yl]carbamate
CID 132176561
tert-butyl N-[4-(dipropylcarbamoyl)-8-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]-3H-1-benzazepin-2-yl]carbamate
CID 132181309
tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(dipropylcarbamoyl)phenyl]-3H-1-benzazepin-2-yl]carbamate
CID 142767511
2-amino-8-[4-[(3R)-3-phenylpiperazine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 146531119
2-amino-8-[4-[(3S)-3-phenylpiperazine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 146531120

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoyl]-2-phenylpiperazine-1-carboxylate;tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(3-phenylpiperidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate?
The IUPAC name of tert-butyl 4-[4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoyl]-2-phenylpiperazine-1-carboxylate;tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(3-phenylpiperidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate (CID 163509531) is tert-butyl 4-[4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoyl]-2-phenylpiperazine-1-carboxylate;tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(3-phenylpiperidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate.
What is the SMILES notation for tert-butyl 4-[4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoyl]-2-phenylpiperazine-1-carboxylate;tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(3-phenylpiperidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate?
The canonical SMILES for tert-butyl 4-[4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoyl]-2-phenylpiperazine-1-carboxylate;tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(3-phenylpiperidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC(c5ccccc5)C4)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1.CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)C(c5ccccc5)C4)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 4-[4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoyl]-2-phenylpiperazine-1-carboxylate;tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(3-phenylpiperidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate?
The InChIKey is DBNGWUUULXCDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55N5O6.C40H48N4O4/c1-9-22-47(23-10-2)40(51)35-26-34-21-20-33(27-36(34)45-38(28-35)46-41(52)54-43(3,4)5)30-16-18-32(19-17-30)39(50)48-24-25-49(42(53)55-44(6,7)8)37(29-48)31-14-12-11-13-15-31;1-6-21-43(22-7-2)38(46)34-24-32-20-19-31(25-35(32)41-36(26-34)42-39(47)48-40(3,4)5)29-15-17-30(18-16-29)37(45)44-23-11-14-33(27-44)28-12-9-8-10-13-28/h11-21,26-27,37H,9-10,22-25,28-29H2,1-8H3,(H,45,46,52);8-10,12-13,15-20,24-25,33H,6-7,11,14,21-23,26-27H2,1-5H3,(H,41,42,47).
What are the key properties of tert-butyl 4-[4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoyl]-2-phenylpiperazine-1-carboxylate;tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(3-phenylpiperidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate?
tert-butyl 4-[4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoyl]-2-phenylpiperazine-1-carboxylate;tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(3-phenylpiperidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate has a molecular weight of 1398.80 g/mol, XLogP of 17.14, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoyl]-2-phenylpiperazine-1-carboxylate;tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(3-phenylpiperidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate is sourced from PubChem (CID 163509531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).